CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38933_p0 (12554)

Formula C₃H₉NS

MW 91.17

InChIKey IYGAMTQMILRCCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.9653

PSA 64.82

MR 27.1714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.43737

PM7_Total_Energy_ev -853.13585

PM7_Electronic_Energy_ev -3310.21965

PM7_Dipole_Debye 1.35518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 136.25

PM7_COSMO_Volue_cubic_ang 124.44

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.557936851614407

OPENEYE_Name 3-aminopropane-1-thiol

SMILES C(CN)CS

Canonical_SMILES NCCCS

InChI 1/C3H9NS/c4-2-1-3-5/h5H,1-4H2

InChI_3D 1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5/rA:14nCCCNSHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-2.25,-.433,0;

Duplicates ChEBI38933_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.sdf

Formula	C₃H₉NS
MW	91.17
InChIKey	IYGAMTQMILRCCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.9653
PSA	64.82
MR	27.1714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.43737
PM7_Total_Energy_ev	-853.13585
PM7_Electronic_Energy_ev	-3310.21965
PM7_Dipole_Debye	1.35518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	136.25
PM7_COSMO_Volue_cubic_ang	124.44
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.557936851614407
OPENEYE_Name	3-aminopropane-1-thiol
SMILES	C(CN)CS
Canonical_SMILES	NCCCS
InChI	1/C3H9NS/c4-2-1-3-5/h5H,1-4H2
InChI_3D	1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5/rA:14nCCCNSHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-2.25,-.433,0;
Duplicates	ChEBI38933_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p0.sdf